3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile

C14H16BrN3 — CID 102819240

IUPAC3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
SMILESN#Cc1cc(Br)cc(N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C14H16BrN3/c15-11-5-10(8-16)6-14(7-11)18-4-3-12-1-2-13(9-18)17-12/h5-7,12-13,17H,1-4,9H2
InChIKeyYCFSTPLDNKYGRG-UHFFFAOYSA-N
MW306.21 g/mol
LogP2.65
Rot. Bonds1

About 3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile

3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile (PubChem CID 102819240) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
PubChem CID102819240
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
SMILESN#Cc1cc(Br)cc(N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C14H16BrN3/c15-11-5-10(8-16)6-14(7-11)18-4-3-12-1-2-13(9-18)17-12/h5-7,12-13,17H,1-4,9H2
InChIKeyYCFSTPLDNKYGRG-UHFFFAOYSA-N
XLogP2.65
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 114905705
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CID 102818973
3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile
CID 102957756
3-bromo-5-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 102816721
N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 102817208
3-bromo-5-thiomorpholin-4-ylbenzonitrile
CID 102815217
3-bromo-5-(4-ethylpiperazin-1-yl)benzonitrile
CID 102815136
3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile
CID 102819118
3-bromo-5-(2-methylazepan-1-yl)benzonitrile
CID 102816533
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile
CID 113284896
3-pyridin-4-yl-3,9-diazabicyclo[4.2.1]nonane
CID 115314620

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile?
The IUPAC name of 3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile (CID 102819240) is 3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile?
The canonical SMILES for 3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile is N#Cc1cc(Br)cc(N2CCC3CCC(C2)N3)c1.
What is the InChIKey of 3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile?
The InChIKey is YCFSTPLDNKYGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c15-11-5-10(8-16)6-14(7-11)18-4-3-12-1-2-13(9-18)17-12/h5-7,12-13,17H,1-4,9H2.
What are the key properties of 3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile?
3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile has a molecular weight of 306.21 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile is sourced from PubChem (CID 102819240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).